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Molecular Dynamics Simulation of the Aggregation of Extracellular Polymeric Substance

Authors :
Liu Yingjie
Liu Xia
Liu Lu
Source :
E3S Web of Conferences, Vol 406, p 01009 (2023)
Publication Year :
2023
Publisher :
EDP Sciences, 2023.

Abstract

Extracellular polymeric substance (EPS) play an important role in the transport and transformation of pollutants. At present, some scholars have conducted basic experimental characterization of EPS, but the molecular lev-el interactions among the various components of EPS still need to be fully characterized. Here, we use molecular dynamics (MD) simulation to explore the structural properties of EPS systems in atomic detail. The process and mechanism of the aggregation of different EPS components (polysaccharide, lipid, nucleic acid and protein) were revealed by the simulation results. EPS aggregation consist of a hydrophobic core and an amphiphilic exterior. Lipid tail, as a hydrophobic core, promoted the aggregation of EPS. But strong hy-drophilic nucleic acid and protein components inhibited the aggregation of EPS in water and were located outside the aggregation body. The details of the structure of EPS aggregation are revealed here, which provides a micro molecular mechanism for understanding the interaction between EPS.

Subjects

Subjects :
Environmental sciences
GE1-350

Details

Language :
English, French
ISSN :
22671242 and 30945100
Volume :
406
Database :
Directory of Open Access Journals
Journal :
E3S Web of Conferences
Publication Type :
Academic Journal
Accession number :
edsdoj.1d886d63702f4d30945100449cdcf9d2
Document Type :
article
Full Text :
https://doi.org/10.1051/e3sconf/202340601009